2,2,3,3-tetrafluoropropyl 2-(2-methylprop-2-enoyloxy)-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylate

C15H14F4O7 — CID 58918600

IUPAC2,2,3,3-tetrafluoropropyl 2-(2-methylprop-2-enoyloxy)-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylate
SMILESC=C(C)C(=O)OC1C2OC(=O)C3C2OC1C3C(=O)OCC(F)(F)C(F)F
InChIInChI=1S/C15H14F4O7/c1-4(2)11(20)25-9-7-5(6-8(24-7)10(9)26-13(6)22)12(21)23-3-15(18,19)14(16)17/h5-10,14H,1,3H2,2H3
InChIKeyFJTXRDYSHZGPFH-UHFFFAOYSA-N
MW382.26 g/mol
LogP0.86
Rot. Bonds6

About 2,2,3,3-tetrafluoropropyl 2-(2-methylprop-2-enoyloxy)-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylate

2,2,3,3-tetrafluoropropyl 2-(2-methylprop-2-enoyloxy)-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylate (PubChem CID 58918600) has the molecular formula C15H14F4O7 and a molecular weight of 382.26 g/mol. Its IUPAC name is 2,2,3,3-tetrafluoropropyl 2-(2-methylprop-2-enoyloxy)-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylate.

Molecular Properties

Compound Name2,2,3,3-tetrafluoropropyl 2-(2-methylprop-2-enoyloxy)-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylate
PubChem CID58918600
Molecular FormulaC15H14F4O7
Molecular Weight382.26 g/mol
Exact Mass382.07
IUPAC Name2,2,3,3-tetrafluoropropyl 2-(2-methylprop-2-enoyloxy)-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylate
SMILESC=C(C)C(=O)OC1C2OC(=O)C3C2OC1C3C(=O)OCC(F)(F)C(F)F
InChIInChI=1S/C15H14F4O7/c1-4(2)11(20)25-9-7-5(6-8(24-7)10(9)26-13(6)22)12(21)23-3-15(18,19)14(16)17/h5-10,14H,1,3H2,2H3
InChIKeyFJTXRDYSHZGPFH-UHFFFAOYSA-N
XLogP0.86
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.26
LogP ≤ 50.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

2,2,3,3-tetrafluoropropyl 2-(2-methylprop-2-enoyloxy)-5,8-dioxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
CID 87549361
(1,1,1-trifluoro-3-methoxysulfonylpropan-2-yl) 2-(2-methylprop-2-enoyloxy)-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylate
CID 162215391
[2,5-dimethyl-5-(4,4,4-trifluoro-3-hydroxy-2,3-dimethylbutan-2-yl)oxy-2-[4,4,4-trifluoro-3-hydroxy-2-methyl-3-(trifluoromethyl)butan-2-yl]oxyhexan-3-yl] 2-(2-methylprop-2-enoyloxy)-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylate
CID 129119037
2-methylprop-2-enyl 2-[2-(2-methylprop-2-enoyloxy)acetyl]oxy-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylate;(2-oxocyclohexyl) 2-[2-(2-methylprop-2-enoyloxy)acetyl]oxy-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylate;(2-oxocyclopentyl) 2-[2-(2-methylprop-2-enoyloxy)acetyl]oxy-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylate;2,2,2-trifluoroethyl 2-[2-(2-methylprop-2-enoyloxy)acetyl]oxy-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylate
CID 159378918
[4-[2-(2-methylprop-2-enoyloxy)-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxyphenyl]-diphenylsulfanium
CID 58372264
2,2,4,4,4-pentafluorobutyl 2-(2-methylprop-2-enoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
CID 58918610
[5-oxo-9-[3-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butan-2-yl]oxypentan-3-yl]-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl] 2-methylprop-2-enoate
CID 129118609
2,2,3,3,4,4,5,5-octafluoropentyl 2-(2-fluoroprop-2-enoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
CID 58918606
[9-[1-[4,4-difluoro-5-hydroxy-3-methyl-5-(trifluoromethyl)oxolan-3-yl]oxycyclopentyl]-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl] 2-methylprop-2-enoate
CID 129119178
2-piperidin-1-ium-4-ylpropan-2-yl 2-(2,2-dibromoacetyl)oxy-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylate
CID 162508634
1,1,2-trifluoro-3-[4-[[9-[(2-methyl-2-adamantyl)oxycarbonyl]-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-4-oxobutanoyl]oxypropane-1-sulfonic acid
CID 154598564
2,2,3,4,4,4-hexafluorobutyl 5-oxo-2-prop-2-enoyloxy-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
CID 89345042

Frequently Asked Questions

What is the IUPAC name of 2,2,3,3-tetrafluoropropyl 2-(2-methylprop-2-enoyloxy)-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylate?
The IUPAC name of 2,2,3,3-tetrafluoropropyl 2-(2-methylprop-2-enoyloxy)-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylate (CID 58918600) is 2,2,3,3-tetrafluoropropyl 2-(2-methylprop-2-enoyloxy)-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylate.
What is the SMILES notation for 2,2,3,3-tetrafluoropropyl 2-(2-methylprop-2-enoyloxy)-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylate?
The canonical SMILES for 2,2,3,3-tetrafluoropropyl 2-(2-methylprop-2-enoyloxy)-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylate is C=C(C)C(=O)OC1C2OC(=O)C3C2OC1C3C(=O)OCC(F)(F)C(F)F.
What is the InChIKey of 2,2,3,3-tetrafluoropropyl 2-(2-methylprop-2-enoyloxy)-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylate?
The InChIKey is FJTXRDYSHZGPFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14F4O7/c1-4(2)11(20)25-9-7-5(6-8(24-7)10(9)26-13(6)22)12(21)23-3-15(18,19)14(16)17/h5-10,14H,1,3H2,2H3.
What are the key properties of 2,2,3,3-tetrafluoropropyl 2-(2-methylprop-2-enoyloxy)-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylate?
2,2,3,3-tetrafluoropropyl 2-(2-methylprop-2-enoyloxy)-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylate has a molecular weight of 382.26 g/mol, XLogP of 0.86, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3,3-tetrafluoropropyl 2-(2-methylprop-2-enoyloxy)-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylate is sourced from PubChem (CID 58918600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).